Allethrin_CONF188_octanol

Title:	Allethrin_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453319
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF188_octanol
O	0.201258	-0.111084	0.379471
O	-1.056709	0.150652	2.216602
O	3.902591	2.451805	-0.535634
C	-3.002047	-1.772383	0.642974
C	-3.468044	-0.360225	0.551343
C	-2.029773	-0.687248	0.198726
C	-2.862689	-2.420984	1.997913
C	-3.409041	-2.745947	-0.437176
C	-4.406775	0.099458	-0.506183
C	-0.946896	-0.181342	1.059965
C	-4.292092	1.235910	-1.198380
C	1.360527	0.457747	0.994703
C	-5.292482	1.617570	-2.246340
C	-3.170271	2.211089	-1.009760
C	1.743531	1.786433	0.355067
C	2.530497	-0.454937	0.739843
C	3.559888	0.197496	0.178143
C	3.181468	1.595099	-0.070944
C	2.451734	-1.883184	1.128873
C	4.897001	-0.331173	-0.229346
C	4.875181	-0.743896	-1.672481
C	5.538016	-0.130193	-2.644468
H	-3.576821	0.135756	1.513664
H	-1.789800	-0.700446	-0.858529
H	-3.785636	-2.948859	2.246753
H	-2.056636	-3.157795	1.998556
H	-2.670201	-1.711000	2.798930
H	-3.465476	-2.282711	-1.422275
H	-2.696799	-3.570836	-0.500644
H	-4.388377	-3.175823	-0.216837
H	-5.261304	-0.541888	-0.706238
H	1.200725	0.558020	2.070343
H	-6.067531	0.861876	-2.374668
H	-5.781078	2.563269	-1.997276
H	-4.806012	1.769418	-3.213804
H	-3.557833	3.229155	-0.922590
H	-2.566833	2.011938	-0.126059
H	-2.503769	2.209401	-1.877203
H	1.645700	2.635795	1.032426
H	1.130577	1.998841	-0.524372
H	3.426590	-2.367752	1.121928
H	1.804332	-2.433789	0.441966
H	2.017285	-1.992494	2.124621
H	5.659844	0.434472	-0.071044
H	5.167300	-1.186878	0.394460
H	4.244255	-1.596301	-1.909466
H	5.470544	-0.466692	-3.671858
H	6.168682	0.730878	-2.453146

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.430379
O1	C10	1.336513
O2	C10	1.208341
O3	C18	1.212394
C4	C5	1.489879
C4	C6	1.523217
C4	C7	1.508630
C4	C8	1.510031
C5	H23	1.088068
C5	C9	1.486905
C5	C6	1.516544
C6	H24	1.084228
C6	C10	1.473192
C7	H27	1.087546
C7	H26	1.092068
C7	H25	1.091973
C8	H29	1.091677
C8	H28	1.090042
C8	H30	1.091990
C9	C11	1.335594
C9	H31	1.086999
C11	C14	1.498344
C11	C13	1.498221
C12	C15	1.523559
C12	H32	1.092059
C12	C16	1.505581
C13	H35	1.093480
C13	H34	1.093209
C13	H33	1.090065
C14	H36	1.092823
C14	H37	1.088451
C14	H38	1.093931
C15	H39	1.090780
C15	H40	1.092814
C15	C18	1.511872
C16	C19	1.482376
C16	C17	1.341947
C17	C18	1.469197
C17	C20	1.494460
C19	H42	1.092766
C19	H41	1.088668
C19	H43	1.091883
C20	H45	1.092898
C20	C21	1.501151
C20	H44	1.092338
C21	C22	1.326929
C21	H46	1.086657
C22	H48	1.084337
C22	H47	1.083196

Solvation input


CPCM Dielectric	-0.02900783Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42771554	Eh
Nuclear Repulsion	1796.38114107	Eh
Electronic Energy	-2761.80885662	Eh
One Electron Energy	-4878.91336640	Eh
Two Electron Energy	2117.10450979	Eh
Potential Energy	-1926.41624460	Eh
Kinetic Energy	960.98852905	Eh
Virial Ratio	2.00461940
Dispersion correction	-0.022773771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.82988	14.75681	-1.07308
y	-8.45300	6.67212	-1.78088
z	-6.61434	6.47230	-0.14204
μ [Debye]			5.29719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42771554	Eh
Final Single Point Energy	-965.45048931
CPCM Dielectric	-0.02900783	Eh
Nuclear Repulsion	1796.38114107	Eh
Dispersion correction	-0.022773771	Eh

Report data

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